1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile

C19H26FN3O — CID 67518001

IUPAC1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile
SMILESCC(C)(C)N1CCN(CC2OCCc3c2ccc(F)c3C#N)CC1
InChIInChI=1S/C19H26FN3O/c1-19(2,3)23-9-7-22(8-10-23)13-18-15-4-5-17(20)16(12-21)14(15)6-11-24-18/h4-5,18H,6-11,13H2,1-3H3
InChIKeyNWVJQPIGYCWOPD-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.73
Rot. Bonds2

About 1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile

1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile (PubChem CID 67518001) has the molecular formula C19H26FN3O and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile.

Molecular Properties

Compound Name1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile
PubChem CID67518001
Molecular FormulaC19H26FN3O
Molecular Weight331.44 g/mol
Exact Mass331.21
IUPAC Name1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile
SMILESCC(C)(C)N1CCN(CC2OCCc3c2ccc(F)c3C#N)CC1
InChIInChI=1S/C19H26FN3O/c1-19(2,3)23-9-7-22(8-10-23)13-18-15-4-5-17(20)16(12-21)14(15)6-11-24-18/h4-5,18H,6-11,13H2,1-3H3
InChIKeyNWVJQPIGYCWOPD-UHFFFAOYSA-N
XLogP2.73
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile?
The IUPAC name of 1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile (CID 67518001) is 1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile.
What is the SMILES notation for 1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile?
The canonical SMILES for 1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile is CC(C)(C)N1CCN(CC2OCCc3c2ccc(F)c3C#N)CC1.
What is the InChIKey of 1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile?
The InChIKey is NWVJQPIGYCWOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O/c1-19(2,3)23-9-7-22(8-10-23)13-18-15-4-5-17(20)16(12-21)14(15)6-11-24-18/h4-5,18H,6-11,13H2,1-3H3.
What are the key properties of 1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile?
1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile has a molecular weight of 331.44 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylpiperazin-1-yl)methyl]-6-fluoro-3,4-dihydro-1H-isochromene-5-carbonitrile is sourced from PubChem (CID 67518001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).